2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

C27H23F3N10O2 — CID 135529049

IUPAC2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(CC(F)(F)F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C27H23F3N10O2/c1-16-33-35-37-39(16)31-14-19-6-8-24(41)22(11-19)26(21-5-3-4-18(10-21)13-27(28,29)30)23-12-20(7-9-25(23)42)15-32-40-17(2)34-36-38-40/h3-12,14-15,26,41-42H,13H2,1-2H3/b31-14+,32-15+
InChIKeyLFMCZOKSUKBEEN-AKNSIARISA-N
MW576.54 g/mol
LogP3.74
Rot. Bonds8

About 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 135529049) has the molecular formula C27H23F3N10O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID135529049
Molecular FormulaC27H23F3N10O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(CC(F)(F)F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C27H23F3N10O2/c1-16-33-35-37-39(16)31-14-19-6-8-24(41)22(11-19)26(21-5-3-4-18(10-21)13-27(28,29)30)23-12-20(7-9-25(23)42)15-32-40-17(2)34-36-38-40/h3-12,14-15,26,41-42H,13H2,1-2H3/b31-14+,32-15+
InChIKeyLFMCZOKSUKBEEN-AKNSIARISA-N
XLogP3.74
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 135529049) is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(CC(F)(F)F)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1.
What is the InChIKey of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is LFMCZOKSUKBEEN-AKNSIARISA-N. The full InChI is InChI=1S/C27H23F3N10O2/c1-16-33-35-37-39(16)31-14-19-6-8-24(41)22(11-19)26(21-5-3-4-18(10-21)13-27(28,29)30)23-12-20(7-9-25(23)42)15-32-40-17(2)34-36-38-40/h3-12,14-15,26,41-42H,13H2,1-2H3/b31-14+,32-15+.
What are the key properties of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 576.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-[3-(2,2,2-trifluoroethyl)phenyl]methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135529049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).